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CAS 1086599-76-9 1-(2-BROMO-4-CHLOROPHENYL)ETHAN-1-AMINE molecular structure lightbox
CAS RN: 1086599-76-9

1-(2-BROMO-4-CHLOROPHENYL)ETHAN-1-AMINE

  • Product code: SSC-009972
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1086599-76-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1086599-76-9 / 1-(2-bromo-4-chlorophenyl)ethanamine

1-(2-bromo-4-chlorophenyl)ethanamine | 1-(2-BROMO-4-CHLOROPHENYL)ETHAN-1-AMINE | Benzenemethanamine, 2-bromo-4-chloro-alpha-methyl-

Standard CAS: 1086599-76-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1086599-76-9
Multi CAS
No
Molecular Formula
C8H9BrClN
Molecular Weight
234.520000
Exact Mass
232.960690
SMILES
CC(C1=C(C=C(C=C1)Cl)Br)N
InChI
InChI=1S/C8H9BrClN/c1-5(11)7-3-2-6(10)4-8(7)9/h2-5H,11H2,1H3
InChIKey
VSMZRZUTLAHOGD-UHFFFAOYSA-N
Synonyms
1-(2-bromo-4-chlorophenyl)ethanamine 1-(2-BROMO-4-CHLOROPHENYL)ETHAN-1-AMINE Benzenemethanamine, 2-bromo-4-chloro-alpha-methyl- SCHEMBL1345509 VSMZRZUTLAHOGD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
51.75
TPSA
26.02

LogP / Solubility

WLOGP
3.12
MLOGP
2.75
XLogP3
2.5
Consensus LogP
2.79
Log S (ESOL)
-3.6
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.74
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.9
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.93

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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